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Information card for entry 4512621
Preview
| Coordinates | 4512621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Piperazine-1,4-diium dibromide monohydrate |
|---|---|
| Formula | C4 H14 Br2 N2 O |
| Calculated formula | C4 H14 Br2 N2 O |
| SMILES | C1C[NH2+]CC[NH2+]1.O.[Br-].[Br-] |
| Title of publication | Efficient Diffusion-Controlled Ligand Exchange Crystal Growth of Isostructural Inorganic‒Organic Halogenidorhodates(III): The Missing Hexaiodidorhodate(III) Anion |
| Authors of publication | Bujak, Maciej |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 1295 |
| a | 11.4831 ± 0.0005 Å |
| b | 5.9049 ± 0.0002 Å |
| c | 13.9367 ± 0.0006 Å |
| α | 90° |
| β | 108.393 ± 0.004° |
| γ | 90° |
| Cell volume | 896.72 ± 0.07 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0243 |
| Residual factor for significantly intense reflections | 0.0201 |
| Weighted residual factors for significantly intense reflections | 0.0471 |
| Weighted residual factors for all reflections included in the refinement | 0.0491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179674 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/26. |
4512621.cif |
| 134755 | 2015-04-04 | cif/ Updating files of 4512619, 4512620, 4512621, 4512622 Original log message: Adding full bibliography for 4512619--4512622.cif. |
4512621.cif |
| 130362 | 2015-02-04 | cif/ Adding structures of 4512619, 4512620, 4512621, 4512622 via cif-deposit CGI script. |
4512621.cif |
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Users of the data should acknowledge the original authors of the
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